2-(3-methylphenyl)-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine

C73H50N2 — CID 122479790

IUPAC2-(3-methylphenyl)-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine
SMILESCc1cccc(-c2cc3ccc4c(Nc5cccc(C6(c7ccccc7)c7ccccc7-c7ccccc76)c5)ccc5ccc(c2Nc2cccc(C6(c7ccccc7)c7ccccc7-c7ccccc76)c2)c3c54)c1
InChIInChI=1S/C73H50N2/c1-47-19-16-20-49(43-47)63-44-50-38-40-61-68(74-55-27-17-25-53(45-55)72(51-21-4-2-5-22-51)64-33-12-8-29-57(64)58-30-9-13-34-65(58)72)42-39-48-37-41-62(70(50)69(48)61)71(63)75-56-28-18-26-54(46-56)73(52-23-6-3-7-24-52)66-35-14-10-31-59(66)60-32-11-15-36-67(60)73/h2-46,74-75H,1H3
InChIKeyNAYMDFJUDQDICC-UHFFFAOYSA-N
MW955.22 g/mol
LogP18.77
Rot. Bonds9

About 2-(3-methylphenyl)-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine

2-(3-methylphenyl)-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine (PubChem CID 122479790) has the molecular formula C73H50N2 and a molecular weight of 955.22 g/mol. Its IUPAC name is 2-(3-methylphenyl)-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine.

Molecular Properties

Compound Name2-(3-methylphenyl)-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine
PubChem CID122479790
Molecular FormulaC73H50N2
Molecular Weight955.22 g/mol
Exact Mass954.40
IUPAC Name2-(3-methylphenyl)-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine
SMILESCc1cccc(-c2cc3ccc4c(Nc5cccc(C6(c7ccccc7)c7ccccc7-c7ccccc76)c5)ccc5ccc(c2Nc2cccc(C6(c7ccccc7)c7ccccc7-c7ccccc76)c2)c3c54)c1
InChIInChI=1S/C73H50N2/c1-47-19-16-20-49(43-47)63-44-50-38-40-61-68(74-55-27-17-25-53(45-55)72(51-21-4-2-5-22-51)64-33-12-8-29-57(64)58-30-9-13-34-65(58)72)42-39-48-37-41-62(70(50)69(48)61)71(63)75-56-28-18-26-54(46-56)73(52-23-6-3-7-24-52)66-35-14-10-31-59(66)60-32-11-15-36-67(60)73/h2-46,74-75H,1H3
InChIKeyNAYMDFJUDQDICC-UHFFFAOYSA-N
XLogP18.77
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.22
LogP ≤ 518.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-(3-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-9,9-diphenylfluoren-3-amine
CID 177121667
N-naphthalen-1-yl-9,9-diphenylfluoren-3-amine
CID 170993392
4-phenyl-N-[3-(9-phenylfluoren-9-yl)phenyl]dibenzofuran-1-amine
CID 176624729
9,9-diphenyl-N-(2-phenylphenyl)fluoren-3-amine
CID 155297414
3-N-(9,9-diphenylfluoren-2-yl)-1-N-(3-methylphenyl)-5-phenylbenzene-1,3-diamine
CID 139380106
N-[3-(9,9-diphenylfluoren-4-yl)phenyl]naphtho[1,2-b][1]benzothiol-10-amine
CID 177122049
3-(2-methylphenyl)-9,9-diphenylfluorene;3-[3-(2-methylphenyl)phenyl]-9,9-diphenylfluorene;3-[3-(3-methylphenyl)phenyl]-9,9-diphenylfluorene;3-[3-(4-methylphenyl)phenyl]-9,9-diphenylfluorene
CID 165031307
1-N,1-N-bis(3,5-dimethylphenyl)-6-N,6-N-bis[4-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine
CID 126743874
1-N,6-N-diphenyl-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine
CID 58233528
2-iodo-3-[3-(3-methyl-9-phenylfluoren-9-yl)phenyl]-9,9-diphenylfluorene
CID 144938622
N-[3-(9-phenylfluoren-9-yl)phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 138519337
N-(9,9-diphenylfluoren-3-yl)-9,9-dimethylfluoren-1-amine
CID 142567692

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine?
The IUPAC name of 2-(3-methylphenyl)-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine (CID 122479790) is 2-(3-methylphenyl)-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine.
What is the SMILES notation for 2-(3-methylphenyl)-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine?
The canonical SMILES for 2-(3-methylphenyl)-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine is Cc1cccc(-c2cc3ccc4c(Nc5cccc(C6(c7ccccc7)c7ccccc7-c7ccccc76)c5)ccc5ccc(c2Nc2cccc(C6(c7ccccc7)c7ccccc7-c7ccccc76)c2)c3c54)c1.
What is the InChIKey of 2-(3-methylphenyl)-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine?
The InChIKey is NAYMDFJUDQDICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H50N2/c1-47-19-16-20-49(43-47)63-44-50-38-40-61-68(74-55-27-17-25-53(45-55)72(51-21-4-2-5-22-51)64-33-12-8-29-57(64)58-30-9-13-34-65(58)72)42-39-48-37-41-62(70(50)69(48)61)71(63)75-56-28-18-26-54(46-56)73(52-23-6-3-7-24-52)66-35-14-10-31-59(66)60-32-11-15-36-67(60)73/h2-46,74-75H,1H3.
What are the key properties of 2-(3-methylphenyl)-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine?
2-(3-methylphenyl)-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine has a molecular weight of 955.22 g/mol, XLogP of 18.77, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine is sourced from PubChem (CID 122479790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).